CID 9821267

Iometopane (123i)

Structural Information

Molecular Formula
C16H20INO2
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)[123I])C(=O)OC
InChI
InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1/i17-4
InChIKey
SIIICDNNMDMWCI-LTFFGQHJSA-N
Compound name
methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

420
References

771
Patents

381.055 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.062276 165.0
[M+Na]+ 404.044218 164.6
[M-H]- 380.047724 162.1
[M+NH4]+ 399.088823 178.5
[M+K]+ 420.018158 167.0
[M+H-H2O]+ 364.052260 154.6
[M+HCOO]- 426.053201 176.7
[M+CH3COO]- 440.068851 208.7
[M+Na-2H]- 402.029666 154.2
[M]+ 381.05445142 161.6
[M]- 381.05554858 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe